N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide

C27H32N6O6S — CID 176511456

About N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide (PubChem CID 176511456) has the molecular formula C27H32N6O6S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 176511456
• Molecular Formula: C27H32N6O6S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
• SMILES: COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@H]4CCN(C)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C27H32N6O6S/c1-33-8-7-16(14-33)17-9-23(37-3)26(24(10-17)38-4)40(34,35)32-27-18-11-22(36-2)20(12-21(18)39-31-27)28-25-13-19(29-30-25)15-5-6-15/h9-13,15-16H,5-8,14H2,1-4H3,(H,31,32)(H2,28,29,30)/t16-/m0/s1
• InChIKey: QSIIAMZHCULDGC-INIZCTEOSA-N
• XLogP: 4.42
• TPSA: 143.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide (CID 176511456) is N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide is COc1cc2c(NS(=O)(=O)c3c(OC)cc([C@H]4CCN(C)C4)cc3OC)noc2cc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is QSIIAMZHCULDGC-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32N6O6S/c1-33-8-7-16(14-33)17-9-23(37-3)26(24(10-17)38-4)40(34,35)32-27-18-11-22(36-2)20(12-21(18)39-31-27)28-25-13-19(29-30-25)15-5-6-15/h9-13,15-16H,5-8,14H2,1-4H3,(H,31,32)(H2,28,29,30)/t16-/m0/s1.

What are the key properties of N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide?

N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 568.66 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 176511456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).